ergo
integrals_hermite.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
40 #ifndef INTEGRALS_HERMITE_HEADER
41 #define INTEGRALS_HERMITE_HEADER
42 
43 #include "realtype.h"
44 #include "integral_info.h"
45 
46 int get_related_integrals_hermite(const IntegralInfo & integralInfo,
47  const JK::ExchWeights & paramsCAM,
48  int n1max, int noOfMonomials_1,
49  int n2max, int noOfMonomials_2,
50  ergo_real dx0,
51  ergo_real dx1,
52  ergo_real dx2,
53  ergo_real alpha0,
54  ergo_real resultPreFactor,
55  ergo_real* primitiveIntegralList);
56 
57 
58 #endif
template_blas_pow
Treal template_blas_pow(Treal x, Treal y)
template_blas_sqrt
Treal template_blas_sqrt(Treal x)
JK::ExchWeights::mu
ergo_real mu
Definition: integral_info.h:151
realtype.h
Definition of the main floating-point datatype used; the ergo_real type.
ergo_real
double ergo_real
Definition: realtype.h:69
boysfunction.h
Code for Boys function evaluation.
template_blas_exp
Treal template_blas_exp(Treal x)
get_related_integrals_hermite
int get_related_integrals_hermite(const IntegralInfo &integralInfo, const JK::ExchWeights &paramsCAM, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha0, ergo_real resultPreFactor, ergo_real *primitiveIntegralList)
Definition: integrals_hermite.cc:53
mat_gblas.h
JK::ExchWeights::alpha
ergo_real alpha
Definition: integral_info.h:149
IntegralInfo::monomial_info
monomial_info_struct monomial_info
Definition: integral_info.h:105
monomial_info_struct::no_of_monomials_list
int no_of_monomials_list[MONOMIAL_N_MAX+1]
Definition: monomial_info.h:61
get_related_integrals_hermite
int get_related_integrals_hermite(const IntegralInfo &integralInfo, const JK::ExchWeights &paramsCAM, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha0, ergo_real resultPreFactor, ergo_real *primitiveIntegralList)
Definition: integrals_hermite.cc:53
monomial_struct::iz
int iz
Definition: monomial_info.h:54
JK::ExchWeights::beta
ergo_real beta
Definition: integral_info.h:150
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
integral_info.h
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
monomial_struct::iy
int iy
Definition: monomial_info.h:53
integrals_hermite.h
Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson sche...
JK::ExchWeights
Definition: integral_info.h:148
JK::ExchWeights::computeRangeSeparatedExchange
int computeRangeSeparatedExchange
shortcut for |beta| != 0
Definition: integral_info.h:152
IntegralInfo::BoysFunction
ergo_real BoysFunction(int n, ergo_real x) const
Definition: integral_info.cc:243
monomial_info_struct::monomial_list
monomial_struct * monomial_list
Definition: monomial_info.h:60
monomial_struct::ix
int ix
Definition: monomial_info.h:52